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73 lines
2.8 KiB
73 lines
2.8 KiB
# Computational Molecular and Material Design Environment (CMMDE) |
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## Background |
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This software is developed for decreasing the barrier in using popular open-source computational chemistry software. Currently, CMMDE can use the following software: |
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1. [Orca](https://orcaforum.kofo.mpg.de/app.php/portal) |
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2. [DFTB+](https://dftbplus.org/) |
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3. [GROMACS](https://manual.gromacs.org/current/download.html) |
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4. [DOCK6](https://dock.compbio.ucsf.edu/DOCK_6/index.htm) |
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5. [DCDFTBMD](http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en) |
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6. [Quantum Espresso](https://www.quantum-espresso.org/) |
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7. [xTB](https://github.com/grimme-lab/xtb) |
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8. [Open Babel](http://openbabel.org/wiki/Main_Page) |
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## About CMMDE |
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CMMDE is a set of tools based on Python for running computational jobs, as well as analyzing, visualizing, and post-processing the results in free/libre and open source applications for computational molecular & material design. |
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- Core developers: Adit, Atthar, Hasan, MAM, Tommy |
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- Contributors: Athiya MH, Arifin, Daniel |
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- Core reviewers: Igun, Imam, Parsaoran |
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- Committed users: Yusthinus, Veli, Mirella, Riyanto, Badra, Hilda, Rustaman, Edu |
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CMMDE telah diluncurkan dan akan diikuti oleh serangkaian lokakarya: |
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**Sabtu, 17 September 2022 (10:00 WIB):**</br> |
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Penyiapan Server Komputasi</br> |
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Tautan: [https://mki.ac/CMMD-server](https://mki.ac/CMMD-server) |
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**Sabtu, 24 September 2022 (10:00 WIB):**</br> |
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Workshop on Text-Based CMMDE</br> |
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Tautan: [https://mki.ac/CMMDE-text]( https://mki.ac/CMMDE-text) |
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**Sabtu, 1 Oktober 2022 (10:00 WIB):**</br> |
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Workshop on Web-Based CMMDE</br> |
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Tautan: [https://mki.ac/CMMDE-web]( https://mki.ac/CMMDE-web) |
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Informasi lebih lanjut: cmmde@mki.or.id |
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## Requirements |
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Sebelum menginstall CMMDE, perhatikan bahwa anda harus terlebih dahulu menginstall `slurm` untuk mengatur pengiriman pekerjaan komputasi anda ke suatu sistem antrian. Salah satu metode yang paling mudah untuk menginstall `slurm` dapat ditemukan di [sini](https://drtailor.medium.com/how-to-setup-slurm-on-ubuntu-20-04-for-single-node-work-scheduling-6cc909574365). |
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## Installation |
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1. Cloning the repository: |
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```bash |
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git clone https://git.mki.or.id/coredev/cmmde |
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``` |
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2. Change directory to CMMDE: |
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```bash |
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cd cmmde |
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``` |
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3. Install CMMDE dengan mengetik: |
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```bash |
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./install.sh |
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``` |
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Jika ditemukan _error_: |
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```bash |
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FileNotFoundError: [Errno 2] No such file or directory: '/usr/bin/pip3.9' |
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``` |
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Lakukan: |
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```bash |
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ln -s /usr/bin/pip /usr/bin/pip3.9 |
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``` |
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4. Jika ingin menjalankan program cmmde-gui: |
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```bash |
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cd cmmde_gui |
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panel serve gui.py --autoreload |
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``` |
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## Catatan |
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Jika hanya ingin menginstall CMMDE versi _text-based_, cukup lakukan langkah 1-3. Langkah 4 hanya dilakukan jika ingin menjalankan CMMDE versi _graphical user interface_. Namun versi ini perlu menginstall `panel-chemistry versi 0.0.11`. |
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```bash |
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pip install -Iv panel-chemistry==0.0.11 |
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```
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